GENERAL INFO

Title: 000228667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -617.930160099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9571 -0.7402 2.8666 3.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3827 -78.6607 -86.3771 1.8638 -0.4921 0.0363

JOB |

Energies

Energy Value Units
SCF Done: -617.930110795 Eh
Zero-point correction 0.285767 Eh
Thermal correction to Energy 0.301998 Eh
Thermal correction to Enthalpy 0.302942 Eh
Thermal correction to Gibbs Free Energy 0.241439 Eh
Sum of electronic and zero-point Energies -617.644344 Eh
Sum of electronic and thermal Energies -617.628113 Eh
Sum of electronic and thermal Enthalpies -617.627168 Eh
Sum of electronic and thermal Free Energies -617.688672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6520 0.8500 -2.9212 3.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8470 -78.4926 -86.1178 -2.1377 1.8544 -0.0563

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